USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 743 GLN : amide:sc= -0.0336 X(o=-0.034,f=-0.025) USER MOD Single : A 746 MET CE :methyl 157:sc= -3.75 (180deg=-5.15!) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.648 0.824 -11.519 1.00 0.00 N ATOM 457 CA ASP A 739 -3.132 0.061 -10.374 1.00 0.00 C ATOM 458 C ASP A 739 -3.993 0.931 -9.463 1.00 0.00 C ATOM 459 O ASP A 739 -5.107 0.553 -9.101 1.00 0.00 O ATOM 460 CB ASP A 739 -1.956 -0.517 -9.585 1.00 0.00 C ATOM 461 CG ASP A 739 -1.560 -1.899 -10.063 1.00 0.00 C ATOM 462 OD1 ASP A 739 -2.466 -2.704 -10.367 1.00 0.00 O ATOM 463 OD2 ASP A 739 -0.346 -2.178 -10.134 1.00 0.00 O ATOM 0 HA ASP A 739 -3.746 -0.758 -10.749 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.100 0.153 -9.671 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -2.219 -0.563 -8.528 1.00 0.00 H new ATOM 468 N ARG A 740 -3.469 2.097 -9.101 1.00 0.00 N ATOM 469 CA ARG A 740 -4.191 3.020 -8.232 1.00 0.00 C ATOM 470 C ARG A 740 -5.511 3.444 -8.866 1.00 0.00 C ATOM 471 O ARG A 740 -6.532 3.547 -8.187 1.00 0.00 O ATOM 472 CB ARG A 740 -3.333 4.254 -7.938 1.00 0.00 C ATOM 473 CG ARG A 740 -3.545 4.823 -6.545 1.00 0.00 C ATOM 474 CD ARG A 740 -2.327 5.595 -6.068 1.00 0.00 C ATOM 475 NE ARG A 740 -2.122 5.461 -4.627 1.00 0.00 N ATOM 476 CZ ARG A 740 -1.350 6.274 -3.910 1.00 0.00 C ATOM 477 NH1 ARG A 740 -0.709 7.279 -4.493 1.00 0.00 N ATOM 478 NH2 ARG A 740 -1.218 6.081 -2.605 1.00 0.00 N ATOM 0 H ARG A 740 -2.549 2.425 -9.395 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.407 2.505 -7.296 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.282 3.993 -8.059 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.556 5.026 -8.675 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -4.415 5.479 -6.547 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -3.759 4.012 -5.848 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -1.442 5.237 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -2.444 6.649 -6.321 1.00 0.00 H new ATOM 0 HE ARG A 740 -2.598 4.700 -4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -0.806 7.432 -5.497 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -0.119 7.898 -3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -1.708 5.310 -2.151 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -0.626 6.704 -2.055 1.00 0.00 H new ATOM 492 N LEU A 741 -5.486 3.685 -10.173 1.00 0.00 N ATOM 493 CA LEU A 741 -6.684 4.092 -10.896 1.00 0.00 C ATOM 494 C LEU A 741 -7.785 3.048 -10.746 1.00 0.00 C ATOM 495 O LEU A 741 -8.960 3.385 -10.602 1.00 0.00 O ATOM 496 CB LEU A 741 -6.367 4.310 -12.377 1.00 0.00 C ATOM 497 CG LEU A 741 -5.911 5.724 -12.740 1.00 0.00 C ATOM 498 CD1 LEU A 741 -7.052 6.714 -12.562 1.00 0.00 C ATOM 499 CD2 LEU A 741 -4.713 6.131 -11.895 1.00 0.00 C ATOM 0 H LEU A 741 -4.650 3.605 -10.752 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.035 5.031 -10.469 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.589 3.606 -12.674 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.255 4.069 -12.962 1.00 0.00 H new ATOM 0 HG LEU A 741 -5.611 5.731 -13.788 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -6.710 7.715 -12.825 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -7.882 6.433 -13.210 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -7.383 6.705 -11.524 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -4.402 7.140 -12.167 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -4.987 6.107 -10.840 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -3.891 5.438 -12.072 1.00 0.00 H new ATOM 511 N LEU A 742 -7.395 1.778 -10.773 1.00 0.00 N ATOM 512 CA LEU A 742 -8.349 0.685 -10.632 1.00 0.00 C ATOM 513 C LEU A 742 -9.098 0.797 -9.309 1.00 0.00 C ATOM 514 O LEU A 742 -10.267 0.422 -9.211 1.00 0.00 O ATOM 515 CB LEU A 742 -7.628 -0.664 -10.718 1.00 0.00 C ATOM 516 CG LEU A 742 -8.307 -1.704 -11.611 1.00 0.00 C ATOM 517 CD1 LEU A 742 -7.520 -3.006 -11.607 1.00 0.00 C ATOM 518 CD2 LEU A 742 -9.738 -1.943 -11.157 1.00 0.00 C ATOM 0 H LEU A 742 -6.426 1.481 -10.891 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.071 0.750 -11.446 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.616 -0.495 -11.087 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -7.536 -1.075 -9.713 1.00 0.00 H new ATOM 0 HG LEU A 742 -8.330 -1.320 -12.631 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -8.018 -3.734 -12.248 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -6.512 -2.823 -11.980 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -7.465 -3.395 -10.590 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -10.206 -2.686 -11.804 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -9.738 -2.305 -10.129 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -10.298 -1.010 -11.212 1.00 0.00 H new ATOM 530 N GLN A 743 -8.418 1.320 -8.294 1.00 0.00 N ATOM 531 CA GLN A 743 -9.021 1.489 -6.980 1.00 0.00 C ATOM 532 C GLN A 743 -10.207 2.443 -7.051 1.00 0.00 C ATOM 533 O GLN A 743 -11.285 2.150 -6.535 1.00 0.00 O ATOM 534 CB GLN A 743 -7.987 2.016 -5.983 1.00 0.00 C ATOM 535 CG GLN A 743 -6.780 1.104 -5.821 1.00 0.00 C ATOM 536 CD GLN A 743 -7.135 -0.223 -5.181 1.00 0.00 C ATOM 537 OE1 GLN A 743 -7.151 -0.350 -3.956 1.00 0.00 O ATOM 538 NE2 GLN A 743 -7.422 -1.222 -6.008 1.00 0.00 N ATOM 0 H GLN A 743 -7.449 1.634 -8.358 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.376 0.516 -6.641 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.648 2.999 -6.309 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.465 2.149 -5.012 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.332 0.924 -6.798 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -6.028 1.607 -5.213 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.396 -1.072 -7.017 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -7.668 -2.139 -5.634 1.00 0.00 H new ATOM 547 N ALA A 744 -10.004 3.588 -7.695 1.00 0.00 N ATOM 548 CA ALA A 744 -11.057 4.582 -7.833 1.00 0.00 C ATOM 549 C ALA A 744 -12.143 4.104 -8.791 1.00 0.00 C ATOM 550 O ALA A 744 -13.332 4.181 -8.484 1.00 0.00 O ATOM 551 CB ALA A 744 -10.477 5.907 -8.305 1.00 0.00 C ATOM 0 H ALA A 744 -9.118 3.849 -8.129 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.513 4.728 -6.854 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.278 6.640 -8.403 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.746 6.263 -7.579 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.992 5.768 -9.271 1.00 0.00 H new ATOM 557 N LEU A 745 -11.727 3.607 -9.953 1.00 0.00 N ATOM 558 CA LEU A 745 -12.669 3.116 -10.953 1.00 0.00 C ATOM 559 C LEU A 745 -13.551 2.020 -10.367 1.00 0.00 C ATOM 560 O LEU A 745 -14.776 2.059 -10.496 1.00 0.00 O ATOM 561 CB LEU A 745 -11.919 2.585 -12.178 1.00 0.00 C ATOM 562 CG LEU A 745 -10.909 3.555 -12.797 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.765 2.793 -13.453 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.595 4.463 -13.806 1.00 0.00 C ATOM 0 H LEU A 745 -10.746 3.534 -10.224 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.303 3.947 -11.261 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.395 1.672 -11.895 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.649 2.311 -12.940 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.494 4.174 -12.001 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.058 3.500 -13.887 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.257 2.185 -12.705 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.160 2.148 -14.237 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.863 5.146 -14.237 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.037 3.858 -14.598 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.377 5.036 -13.307 1.00 0.00 H new ATOM 576 N MET A 746 -12.924 1.043 -9.721 1.00 0.00 N ATOM 577 CA MET A 746 -13.655 -0.061 -9.113 1.00 0.00 C ATOM 578 C MET A 746 -14.454 0.421 -7.906 1.00 0.00 C ATOM 579 O MET A 746 -15.561 -0.051 -7.652 1.00 0.00 O ATOM 580 CB MET A 746 -12.690 -1.177 -8.701 1.00 0.00 C ATOM 581 CG MET A 746 -11.900 -0.880 -7.438 1.00 0.00 C ATOM 582 SD MET A 746 -12.754 -1.417 -5.943 1.00 0.00 S ATOM 583 CE MET A 746 -11.861 -0.497 -4.694 1.00 0.00 C ATOM 0 H MET A 746 -11.912 0.994 -9.605 1.00 0.00 H new ATOM 0 HA MET A 746 -14.353 -0.457 -9.851 1.00 0.00 H new ATOM 0 HB2 MET A 746 -13.257 -2.097 -8.554 1.00 0.00 H new ATOM 0 HB3 MET A 746 -11.992 -1.359 -9.518 1.00 0.00 H new ATOM 0 HG2 MET A 746 -10.930 -1.375 -7.496 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.708 0.191 -7.377 1.00 0.00 H new ATOM 0 HE1 MET A 746 -12.486 -0.386 -3.808 1.00 0.00 H new ATOM 0 HE2 MET A 746 -10.949 -1.032 -4.431 1.00 0.00 H new ATOM 0 HE3 MET A 746 -11.604 0.489 -5.082 1.00 0.00 H new ATOM 593 N ASP A 747 -13.880 1.369 -7.170 1.00 0.00 N ATOM 594 CA ASP A 747 -14.535 1.921 -5.988 1.00 0.00 C ATOM 595 C ASP A 747 -15.916 2.469 -6.337 1.00 0.00 C ATOM 596 O ASP A 747 -16.869 2.309 -5.575 1.00 0.00 O ATOM 597 CB ASP A 747 -13.675 3.028 -5.373 1.00 0.00 C ATOM 598 CG ASP A 747 -12.784 2.515 -4.260 1.00 0.00 C ATOM 599 OD1 ASP A 747 -13.258 1.689 -3.451 1.00 0.00 O ATOM 600 OD2 ASP A 747 -11.611 2.939 -4.196 1.00 0.00 O ATOM 0 H ASP A 747 -12.964 1.770 -7.371 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.656 1.117 -5.261 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -13.058 3.479 -6.150 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.323 3.814 -4.984 1.00 0.00 H new